rdk

What is the status of this issue? I still do get an Error when parsing mmCIF files without `auth_seq_id` produced by PyMOL with BioJava 6.0.5 (Error: `org.rcsb.cif.EmptyColumnException: column auth_seq_id is...

I can implement it and send it as PR with tests. @josemduarte, is it a contribution you would be interested in? If so, which branch / milestone shoud I target?...

Thanks for the suggestion. I happen to agree and wanted to change it for some time. It will be changed in the next release.

> In the hyperparameter optimization tutorial (hyperparameter-optimization-tutorial.md) there is only an example. It would be nice to a comprehensive list of all the values user can optimize. You can optimize...

> Yep, but that should be stated in the tutorial. I don't see how this is not clear. But you can include the note in the tutorial and send me...

There are 2 ways how to install P2Rank: downloading a pre-built `.tar.gz` distribution from https://github.com/rdk/p2rank/releases (easier) or cloning a git repo and building from sources (better if you want to...

Hi after you build P2Rank from sources go to `/distro` directory and use `./prank` script to run P2Rank. This is a prefered version for preope who use P2Rank to make...

Thanks for the bug report. This is a bug and unfortunately there is no workaround or setting that would fix it. It fill be fixed in the next release. It's...

Fix will be included in the next release.

That's hard to say. Some tips how to reduce required memory for training are here https://github.com/rdk/p2rank/blob/develop/misc/tutorials/training-tutorial.md#raquired-memory-and-memorytime-trade-offs The main factor in memory usage is how many trees are trained in parallel....